tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H18Cl2N4O4 — CID 135344806

IUPACtert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)Nc3cc4cc(Cl)nc(Cl)c4cn3)C2C1=O
InChIInChI=1S/C19H18Cl2N4O4/c1-19(2,3)29-18(28)25-7-10-13(14(10)17(25)27)16(26)24-12-5-8-4-11(20)23-15(21)9(8)6-22-12/h4-6,10,13-14H,7H2,1-3H3,(H,22,24,26)
InChIKeyZJADRYTWFSDFHY-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 135344806) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID135344806
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC Nametert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)Nc3cc4cc(Cl)nc(Cl)c4cn3)C2C1=O
InChIInChI=1S/C19H18Cl2N4O4/c1-19(2,3)29-18(28)25-7-10-13(14(10)17(25)27)16(26)24-12-5-8-4-11(20)23-15(21)9(8)6-22-12/h4-6,10,13-14H,7H2,1-3H3,(H,22,24,26)
InChIKeyZJADRYTWFSDFHY-UHFFFAOYSA-N
XLogP3.51
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-methylcyclobutane-1-carboxamide
CID 135345039
cis-(1S,2S)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-(methoxymethyl)cyclopropane-1-carboxamide
CID 139468639
(1S,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
[2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]methyl acetate
CID 135344421
tert-butyl (2S,3S)-2-[(8-amino-6-chloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 139468916
cis-(1R,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-methylcyclopropane-1-carboxamide
CID 139468919
trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 140921208
trans-(1S,2S)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 139469059
N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 135344722
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
CID 135345466
trans-(1S,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 139468983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 135344806) is tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C(=O)Nc3cc4cc(Cl)nc(Cl)c4cn3)C2C1=O.
What is the InChIKey of tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZJADRYTWFSDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c1-19(2,3)29-18(28)25-7-10-13(14(10)17(25)27)16(26)24-12-5-8-4-11(20)23-15(21)9(8)6-22-12/h4-6,10,13-14H,7H2,1-3H3,(H,22,24,26).
What are the key properties of tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 437.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 135344806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).